相关论文: Explaining the Entropy Forming Ability with the at…

In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…

We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from…

Entropy drives the phase behavior of colloids ranging from dense suspensions of hard spheres or rods to dilute suspensions of hard spheres and depletants. Entropic ordering of anisotropic shapes into complex crystals, liquid crystals, and…

The stochastic entropy generated during the evolution of a system interacting with an environment may be separated into three components, but only two of these have a non-negative mean. The third component of entropy production is…

High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…

We present a comparative study of the glass forming ability of binary systems with varying composition, where the systems have similar global crystalline structure (CsCl+fcc). Biased Monte Carlo simulations using umbrella sampling technique…

We derive a general expression for the entropy per particle as a function of chemical potential, temperature and gap magnitude for the single layer transition metal dichalcogenides. The electronic excitations in these materials can be…

We study the entanglement R\'{e}nyi $\alpha$-entropy (ER$\alpha $E) as the measure of entanglement. Instead of a single quantity in standard entanglement quantification for a quantum state by using the von Neumann entropy for the…

Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined with our recently-developed theoretical approach. We find that…

Heterogeneous materials exhibit anisotropy which is influenced by factors such as individual phase properties and microstructural configuration that form crucial descriptors of heterogeneity. A review of anisotropy indices proposed in the…

We investigate the critical behavior of continuous phase transitions in the context of Ginzburg Landau models with a double well effective potential. In particular, we show that the recently proposed configurational entropy, a measure of…

We calculate the entropy produced in the decoherence of a classical field configuration and compare it with the entropy of a fully thermalized state with the same energy. We find that decoherence alone accounts for a large fraction of the…

Active matter systems operate far from equilibrium due to the continuous energy injection at the scale of constituent particles. At larger scales, described by coarse-grained models, the global entropy production rate S quantifies the…

High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…

We introduce dimensional perturbation techniques to Bose-Einstein condensation of inhomogeneous alkali gases (BEC). The perturbation parameter is delta=1/kappa, where kappa depends on the effective dimensionality of the condensate and on…

The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…

Heat capacity measurements of the delta-phase stabilized alloy Pu-Al suggest that strong electron-phonon coupling is required to explain the moderate renormalization of the electronic density of states near the Fermi energy. We calculate…

High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…